Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue CrystEngComm Année : 2009

Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

Dewi W. Lewis
  • Fonction : Auteur
  • PersonId : 910295
A. Rabdel Ruiz-Salvador
  • Fonction : Auteur
Ariel Gómez
  • Fonction : Auteur
L. Marleny Rodriguez-Albelo
  • Fonction : Auteur
Ben Slater
Anthony K Cheetham
  • Fonction : Auteur

Résumé

We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.
Fichier principal
Vignette du fichier
postprint.pdf (363.9 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02142934 , version 1 (29-05-2019)

Identifiants

Citer

Dewi W. Lewis, A. Rabdel Ruiz-Salvador, Ariel Gómez, L. Marleny Rodriguez-Albelo, François-Xavier Coudert, et al.. Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues. CrystEngComm, 2009, 11 (11), pp.2272-2276. ⟨10.1039/B912997A⟩. ⟨hal-02142934⟩
32 Consultations
424 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More